4A1O
Crystal structure of Mycobacterium tuberculosis PurH complexed with AICAR and a novel nucleotide CFAIR, at 2.48 A resolution.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-07-29 |
| Detector | MARMOSAIC 325 mm CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 75.258, 107.883, 130.924 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.840 - 2.480 |
| R-factor | 0.1842 |
| Rwork | 0.182 |
| R-free | 0.22710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3zzm |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.070 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.8.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.580 |
| High resolution limit [Å] | 2.480 | 2.200 |
| Rmerge | 0.120 | 0.390 |
| Number of reflections | 38276 | |
| <I/σ(I)> | 20.8 | 4.7 |
| Completeness [%] | 98.8 | 88.9 |
| Redundancy | 10.5 | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 24-34% PEG 8000, 0.2 M SODIUM ACETATE, 0.1 M SODIUM CACODYLATE PH 6.5 |
